ACCESSION: MSBNK-RIKEN_NPDepo-NGA04308
RECORD_TITLE: Erythromycin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+HCOO]-
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Microbe

CH$NAME: Erythromycin
CH$COMPOUND_CLASS: Polyketides
CH$FORMULA: C₃₇H₆₇NO₁₃
CH$EXACT_MASS: 733.9454
CH$SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
CH$LINK: CAS 114-07-8
CH$LINK: CHEMSPIDER 12041
CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N
CH$LINK: PUBCHEM CID:12560

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-

PK$SPLASH: splash10-004j-0001610900-f51c9f50ac55e7b6eac4
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  173.5 1.24 1
  173.6 2.58 2
  173.7 4.79 4
  173.8 7.33 7
  173.9 8.72 8
  174.0 7.66 7
  174.1 4.68 4
  174.2 1.8 1
  248.4 2.31 2
  248.5 3.75 3
  248.6 6.34 6
  248.7 9.99 9
  248.8 13.47 13
  248.9 15.06 15
  249.0 14.15 14
  249.1 11.55 11
  249.2 8.43 8
  249.3 5.56 5
  249.4 3.03 3
  322.5 1.55 1
  322.6 3.05 3
  322.7 6.1 6
  322.8 10.9 10
  322.9 16.17 16
  323.0 19.03 19
  323.1 17.13 17
  323.2 11.28 11
  323.3 5.13 5
  323.4 1.17 1
  380.6 2.66 2
  380.7 3.7 3
  380.8 4.75 4
  380.9 5.53 5
  381.0 5.62 5
  381.1 4.82 4
  381.2 3.55 3
  423.4 1.75 1
  423.5 3.4 3
  423.6 5.15 5
  423.7 6.19 6
  423.8 6.51 6
  423.9 6.55 6
  424.0 6.13 6
  424.1 4.75 4
  424.2 2.7 2
  497.2 1.22 1
  497.3 2.81 2
  497.4 5.3 5
  497.5 7.72 7
  497.6 9.57 9
  497.7 13.13 13
  497.8 22.99 22
  497.9 40.82 40
  498.0 61.28 61
  498.1 76.52 76
  498.2 83.96 83
  498.3 84.68 84
  498.4 76.18 76
  498.5 55.06 55
  498.6 26.94 26
  498.7 5.01 5
  498.8 0.02 0
  555.6 1.71 1
  555.7 3.1 3
  555.8 6.45 6
  555.9 10.59 10
  556.0 13.63 13
  556.1 15.83 15
  556.2 19.79 19
  556.3 25.41 25
  556.4 27.51 27
  556.5 21.59 21
  556.6 10.48 10
  556.7 1.57 1
  731.9 3.02 3
  732.0 4.51 4
  732.1 5.96 5
  732.2 6.97 6
  732.3 7.26 7
  732.4 6.64 6
  732.5 5.13 5
  732.6 3.13 3
  777.3 2.91 2
  777.4 4.06 4
  777.5 6.17 6
  777.6 11.02 11
  777.7 20.6 20
  777.8 35.08 35
  777.9 52.15 52
  778.0 68.59 68
  778.1 81.43 81
  778.2 88.69 88
  778.3 92.3 92
  778.4 96.84 96
  778.5 100.0 99
  778.6 90.0 89
  778.7 60.96 60
  778.8 25.29 25
  778.9 2.65 2
//